ACCESSION: MSBNK-LCSB-LU050902
RECORD_TITLE: SAR115740; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 509
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9628
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9625
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: SAR115740
CH$NAME: 5-fluoro-1-[(3-fluorophenyl)methyl]-N-(1H-indol-5-yl)indole-2-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H17F2N3O
CH$EXACT_MASS: 401.1340
CH$SMILES: FC1=CC=C2N(CC3=CC(F)=CC=C3)C(=CC2=C1)C(=O)NC1=CC=C2NC=CC2=C1
CH$IUPAC: InChI=1S/C24H17F2N3O/c25-18-3-1-2-15(10-18)14-29-22-7-4-19(26)11-17(22)13-23(29)24(30)28-20-5-6-21-16(12-20)8-9-27-21/h1-13,27H,14H2,(H,28,30)
CH$LINK: PUBCHEM
CID:53316382
CH$LINK: INCHIKEY
OCSHTBUKRNOLMC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
29786997
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.363 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 402.1412
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8156138.90625
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0a5l-0930000000-99319c86c8203751df09
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0135 C3H2F+ 1 57.0135 -0.5
83.029 F2H3N3+ 2 83.029 0.11
104.0493 C7H6N+ 2 104.0495 -1.56
107.0291 C7H4F+ 3 107.0292 -0.73
109.0448 C7H6F+ 3 109.0448 -0.02
131.0604 C8H7N2+ 2 131.0604 0.06
132.0682 C8H8N2+ 2 132.0682 -0.15
133.076 C8H9N2+ 2 133.076 -0.13
135.0481 C8H6FN+ 2 135.0479 1.86
136.0557 C8H7FN+ 2 136.0557 -0.15
145.0757 C9H9N2+ 2 145.076 -2.12
148.0556 C9H7FN+ 2 148.0557 -0.55
159.0553 C9H7N2O+ 1 159.0553 0.11
162.0349 C9H5FNO+ 2 162.035 -0.38
171.0552 C10H7N2O+ 1 171.0553 -0.41
180.0812 C13H10N+ 2 180.0808 2.14
208.1117 C15H14N+ 2 208.1121 -1.68
212.0873 C14H11FN+ 2 212.087 1.51
224.0873 C15H11FN+ 2 224.087 1.47
239.0979 C15H12FN2+ 2 239.0979 -0.1
241.1135 C15H14FN2+ 2 241.1136 -0.11
242.0777 C15H10F2N+ 1 242.0776 0.36
244.0932 C15H12F2N+ 1 244.0932 -0.22
250.0663 C16H9FNO+ 2 250.0663 0.17
252.0618 C16H8F2N+ 1 252.0619 -0.59
267.0927 C16H12FN2O+ 2 267.0928 -0.3
270.0724 C16H10F2NO+ 2 270.0725 -0.4
293.0959 C17H12FN3O+ 3 293.0959 -0.04
374.147 C23H18F2N3+ 1 374.1463 1.66
384.1295 C24H16F2N3+ 1 384.1307 -3.07
402.141 C24H18F2N3O+ 1 402.1412 -0.52
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
57.0135 3134.7 1
83.029 4185.8 1
104.0493 3154.6 1
107.0291 4478.6 1
109.0448 2625032.2 999
131.0604 1042059.9 396
132.0682 601954.5 229
133.076 98992.8 37
135.0481 3637.4 1
136.0557 1265324.8 481
145.0757 4207 1
148.0556 257553.7 98
159.0553 338338 128
162.0349 763917.8 290
171.0552 234570.8 89
180.0812 3097 1
208.1117 13360.4 5
212.0873 4357.2 1
224.0873 11293.5 4
239.0979 501209.5 190
241.1135 355271.7 135
242.0777 8598.5 3
244.0932 1516739.2 577
250.0663 3852.6 1
252.0618 17149.2 6
267.0927 223090 84
270.0724 81071.9 30
293.0959 115270.7 43
374.147 7091.4 2
384.1295 12307.4 4
402.141 63172.6 24
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